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ZrAl(NiH4)2

Alexandria ALEX

Alex-ID: agm007486367 · 空间群: P-1 (#2)

基础信息

化学式
ZrAl(NiH4)2
Alex-ID
agm007486367
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
91.93
ų
晶胞参数 a
4.1089
Å
晶胞参数 b
5.5720
Å
晶胞参数 c
5.6536
Å
α 角
63.77
°
β 角
57.42
°
γ 角
60.22
°

组成

元素组成(原子分数)
组成信息
化学式
ZrAl(NiH4)2
Zr
1.00 · 8.3%
Al
1.00 · 8.3%
Ni
2.00 · 16.7%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1917
eV/atom
形成能
-0.1343
eV/atom
校正后总能量
-51.3910
eV
原始总能量
-51.3910
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.9769
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_38_spg12

分解产物

ZrNiH3 H2 AlNi

计算时间

2024-08-14 07:35:29.334423

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007486367).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm007486367
data_agm007486367
_cell_length_a     4.10887
_cell_length_b     5.57199
_cell_length_c     5.65357
_cell_angle_alpha  63.77267
_cell_angle_beta   57.41896
_cell_angle_gamma  60.22452
_cell_volume       91.93319
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.72798 0.85848 0.79811 1.00000
  Ni2 Ni 0.27202 0.14152 0.20189 1.00000
  H1 H 0.84456 0.62798 0.63858 1.00000
  H2 H 0.13730 0.71625 0.83882 1.00000
  H3 H 0.15544 0.37202 0.36142 1.00000
  H4 H 0.57641 0.29126 0.89566 1.00000
  H5 H 0.42359 0.70874 0.10434 1.00000
  H6 H 0.41213 0.10662 0.66014 1.00000
  H7 H 0.58787 0.89338 0.33986 1.00000
  H8 H 0.86270 0.28375 0.16118 1.00000
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